Elements: Si
Masses in g/mol (must match order of elements above): 28.0855
Model: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
XYZ file: cluster.xyz

Isolated atomic energy for species Si: -2.10014099072623 eV

Sum of isolated atomic energies: -6.300422972178691 eV

Raw unrelaxed total potential energy: -10.957442 eV
Unrelaxed energy with isolated atomic energies subtracted: -4.65701902782131 eV 


Raw relaxed total potential energy: -11.550718 eV
Relaxed energy with isolated atomic energies subtracted: -5.250295027821309 eV